(3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one

C18H13Cl2NO — CID 70127683

IUPAC(3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one
SMILESC=CC/C(=C1\NC(=O)c2ccccc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2NO/c1-2-5-12(11-8-9-15(19)16(20)10-11)17-13-6-3-4-7-14(13)18(22)21-17/h2-4,6-10H,1,5H2,(H,21,22)/b17-12+
InChIKeyJHPPCKVMJLQOEG-SFQUDFHCSA-N
MW330.21 g/mol
LogP5.18
Rot. Bonds3

About (3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one

(3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one (PubChem CID 70127683) has the molecular formula C18H13Cl2NO and a molecular weight of 330.21 g/mol. Its IUPAC name is (3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one.

Molecular Properties

Compound Name(3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one
PubChem CID70127683
Molecular FormulaC18H13Cl2NO
Molecular Weight330.21 g/mol
Exact Mass329.04
IUPAC Name(3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one
SMILESC=CC/C(=C1\NC(=O)c2ccccc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2NO/c1-2-5-12(11-8-9-15(19)16(20)10-11)17-13-6-3-4-7-14(13)18(22)21-17/h2-4,6-10H,1,5H2,(H,21,22)/b17-12+
InChIKeyJHPPCKVMJLQOEG-SFQUDFHCSA-N
XLogP5.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.21
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-2,3-dihydro-1H-isoindol-1-one
CID 12496475
4,5-Dichlorophthalimide
CID 251543
1-(4-Chlorophenyl)-3-oxoisoindoline
CID 5073852
4-Chloro-phthalimide
CID 231239
3-(3,4-Dichloro-phenyl)-3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionamide
CID 9907022
(3E)-3-[2-(3,4-dichlorophenyl)-2-oxoethylidene]-1H-indol-2-one
CID 141519410
Stk267843
CID 626023
Butyrophenone, 4-(5,6-dichloroisoindolinyl)-4'-fluoro-
CID 204237
5-Chloroisoindolin-1-one
CID 19788108
7-Chloro-3-methyl-1(2H)-isoquinolinone
CID 23084656
4,5-dichloro-2,3-dihydro-1H-isoindol-1-one
CID 23346415
5,6-Dichloro-2-(4-phenylbutyl)isoindole-1,3-dione
CID 44440476

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one?
The IUPAC name of (3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one (CID 70127683) is (3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one.
What is the SMILES notation for (3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one?
The canonical SMILES for (3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one is C=CC/C(=C1\NC(=O)c2ccccc21)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one?
The InChIKey is JHPPCKVMJLQOEG-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H13Cl2NO/c1-2-5-12(11-8-9-15(19)16(20)10-11)17-13-6-3-4-7-14(13)18(22)21-17/h2-4,6-10H,1,5H2,(H,21,22)/b17-12+.
What are the key properties of (3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one?
(3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one has a molecular weight of 330.21 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-(3,4-dichlorophenyl)but-3-enylidene]isoindol-1-one is sourced from PubChem (CID 70127683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).